LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for ZnOH2 system
# .....

units           real

atom_style      charge
read_data       data.ZnOH2
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  105 atoms
  read_data CPU = 0.000 seconds

pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.ZnOH H O Zn
Reading potential file ffield.reax.ZnOH with DATE: 2011-02-18
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:289)

neighbor        2 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep        0.25
thermo  100

#dump           1 all atom 30 dump.reax.znoh

run             1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.8 | 15.8 | 15.8 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -7900.2668      0             -7900.2668      60.076093    
       100   89.745108     -7892.7937      0             -7864.9724     -359.37879    
       200   151.73431     -7883.2823      0             -7836.244       118.04838    
       300   223.74392     -7881.6513      0             -7812.2898     -97.069674    
       400   293.70909     -7883.7754      0             -7792.7243     -384.10332    
       500   301.22843     -7869.313       0             -7775.9309      76.604433    
       600   317.45476     -7860.4665      0             -7762.0541      40.95095     
       700   335.70939     -7853.865       0             -7749.7937     -173.3119     
       800   380.48725     -7857.8679      0             -7739.9152     -139.88773    
       900   502.93129     -7891.7095      0             -7735.7987      488.40109    
      1000   510.36735     -7894.0653      0             -7735.8493     -222.85193    
Loop time of 0.583996 on 1 procs for 1000 steps with 105 atoms

Performance: 36.987 ns/day, 0.649 hours/ns, 1712.342 timesteps/s, 179.796 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.41526    | 0.41526    | 0.41526    |   0.0 | 71.11
Neigh   | 0.058908   | 0.058908   | 0.058908   |   0.0 | 10.09
Comm    | 0.0028308  | 0.0028308  | 0.0028308  |   0.0 |  0.48
Output  | 0.00021295 | 0.00021295 | 0.00021295 |   0.0 |  0.04
Modify  | 0.1061     | 0.1061     | 0.1061     |   0.0 | 18.17
Other   |            | 0.0006844  |            |       |  0.12

Nlocal:            105 ave         105 max         105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            640 ave         640 max         640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           3934 ave        3934 max        3934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3934
Ave neighs/atom = 37.466667
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:00
